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PUBCHEM-ZINC05649887

 MMsINC code: MMs03336001
Type: Ionized
Formula: C16H32N2+2
SMILES:   [NH2+](CC[NH+](CC)CC)C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C16H30N2/c1-3-18(4-2)6-5-17-16-10-13-7-14(11-16)9-15(8-13)12-16/h13-15,17H,3-12H2,1-2H3/p+2/t13-,14+,15-,16-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.3507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.446 g/mol  logS: -2.68749  SlogP: 0.4433  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108504  Sterimol/B1: 2.51416  Sterimol/B2: 3.66567  Sterimol/B3: 4.17641
  Sterimol/B4: 6.36463  Sterimol/L: 13.9517 
 
 Surface and Volume Properties
  Accessible surface: 526.953  Positive charged surface: 448.198  Negative charged surface: 78.755  Volume: 292.875
  Hydrophobic surface: 445.037  Hydrophilic surface: 81.916
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs03336000
PUBCHEM-ZINC05649887